2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide

• ChemBase编号: 332807
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCOC1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C2COCC2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C23H24FN3O4/c1-26(19-7-9-31-15-19)20(28)11-23(17-5-2-6-18(24)10-17)12-21(29)27(22(23)30)14-16-4-3-8-25-13-16/h2-6,8,10,13,19H,7,9,11-12,14-15H2,1H3
• InChIKey: GKWAFAOHMXLQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.706696
• LogD (pH = 7.4): 0.7774725
• Log P: 0.77847445
• 摩尔折射率: 110.5128 cm^3
• 极化性: 42.56743 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6